(E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide

C22H39NO5 — CID 12852472

IUPAC(E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide
SMILESCCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)N(CCO)CCO
InChIInChI=1S/C22H39NO5/c1-2-3-4-8-11-20(26)14-15-21(27)12-9-6-5-7-10-13-22(28)23(16-18-24)17-19-25/h14-15,24-25H,2-13,16-19H2,1H3/b15-14+
InChIKeyZEKFDESGECRBRH-CCEZHUSRSA-N
MW397.56 g/mol
LogP3.20
Rot. Bonds19

About (E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide

(E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide (PubChem CID 12852472) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is (E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide.

Molecular Properties

Compound Name(E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide
PubChem CID12852472
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name(E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide
SMILESCCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)N(CCO)CCO
InChIInChI=1S/C22H39NO5/c1-2-3-4-8-11-20(26)14-15-21(27)12-9-6-5-7-10-13-22(28)23(16-18-24)17-19-25/h14-15,24-25H,2-13,16-19H2,1H3/b15-14+
InChIKeyZEKFDESGECRBRH-CCEZHUSRSA-N
XLogP3.20
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide?
The IUPAC name of (E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide (CID 12852472) is (E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide.
What is the SMILES notation for (E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide?
The canonical SMILES for (E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide is CCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)N(CCO)CCO.
What is the InChIKey of (E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide?
The InChIKey is ZEKFDESGECRBRH-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H39NO5/c1-2-3-4-8-11-20(26)14-15-21(27)12-9-6-5-7-10-13-22(28)23(16-18-24)17-19-25/h14-15,24-25H,2-13,16-19H2,1H3/b15-14+.
What are the key properties of (E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide?
(E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide has a molecular weight of 397.56 g/mol, XLogP of 3.20, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide is sourced from PubChem (CID 12852472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).